4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

• ChemBase ID: 122991
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: n1c(n[nH]c1c1ccccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C14H12N4/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,15H2,(H,16,17,18)
• InChIKey: AEALBFAUDNCOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline; 4-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline
• IUPAC Traditional name: 4-(5-phenyl-2H-1,2,4-triazol-3-yl)aniline; 4-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline
• Synonyms: 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline; 4-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline

Database IDs

• MDL Number: MFCD02738557
• PubChem SID: 162217344
• PubChem CID: 855888

CALCULATED PROPERTIES

• Acid pKa: 11.285866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2584774
• LogD (pH = 7.4): 3.2634196
• Log P: 3.2635386
• Molar Refractivity: 94.1326 cm^3
• Polarizability: 27.977783 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.886

Product Information

• Purity: 95%